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Interbase electronic coupling for transport through DNA H. Mehrez* and M. P. Anantram

Summary: Interbase electronic coupling for transport through DNA
H. Mehrez* and M. P. Anantram
Mail Stop 2291, Center for NanoTechnology and NASA Advanced Supercomputing Division, NASA Ames Research Center,
Moffett Field, California 94035-1000, USA
Received 21 June 2004; revised manuscript received 16 August 2004; published 4 March 2005
We develop an approach to derive single-state tight-binding SSTB model for electron transport in the
vicinity of valence-conduction bands of poly G -poly C and poly A -poly T DNA. The SSTB parameters are
derived from first principles and are used to model charge transport through finite length DNA. We investigate
the rigor of reducing the full DNA Hamiltonian to SSTB model. While the transmission coefficient spectrum
is preserved, its position shifts in energy. Thymine is poorly represented and its peak height is substantially
reduced. This is attributed to the abstraction of the HOMO-LUMO HOMO, highest occupied molecular
orbital; LUMO, lowest unoccupied molecular orbital coupling to other eigenstates in the nearest-neighbor
DNA bases, and can be corrected within second-order time-independent perturbation theory. Interstrand charge
transport has also been analyzed and it is found that hopping to the nearest neighbor in the complementary
strand is the most important process except in the valence band of poly G -poly C , where hopping to the
second nearest neighbor between 3 -ends is the most dominant process. As a result, transport between 3 -ends
and 5 -ends in the vicinity of valence band of poly G -poly C is asymmetric.
DOI: 10.1103/PhysRevB.71.115405 PACS number s : 87.14.Gg, 87.15.Aa, 73.63. b
The growing interest in DNA as a molecular device1,2 has


Source: Anantram, M. P. - Department of Electrical Engineering, University of Washington at Seattle


Collections: Materials Science; Computer Technologies and Information Sciences